6850740
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6.991
8.4507
1.403
8.9818
9.2407
6.7498
8.5041
10.8138
11.0726
7.2498
8.723
6.1205
5.8162
8.4507
8.4507
7.5846
9.3167
8.4507
7.5846
9.3167
9.3167
1.403
0.5369
2.269
1.403
0.5369
2.269
1.403
9.3167
7.5846
2.269
2.269
0.5369
9.2478
8.8219
7.8909
10.6017
11.4051
11.6639
11.2847
8.1242
8.5626
9.3219
5.594
5.2374
6.0384
6.6023
5.7303
5.6386
8.2386
7.8401
7.0477
9.8536
7.0477
9.8536
9.8536
0
2.8059
0
2.8059
0.866
9.8536
8.7798
7.2746
7.0477
7.8946
2.8059
2.889
2.269
1.649
0.2269
0
0.8469
0
7.8322
4.2796
1.9659
2.9318
1.832
3.9145
1.2071
2.173
0.9659
1
2.6091
1.4736
10.8322
11.8322
10.3322
10.3322
8.8322
9.3322
9.3322
12.3322
7.2796
6.7796
6.7796
5.2796
5.7796
5.7796
8.2796
13.3322
7.3322
8.7796
9.7796
3.7796
2.3119
4.4468
4.0064
0.6245
1.0207
1.9866
2.7556
1.1605
0.4011
0.8395
2.0524
1.2514
0.8948
2.9993
3.0909
2.2189
12.4148
11.7245
10.6422
10.6422
9.0222
9.0222
12.0222
7.0896
7.0896
5.4696
5.4696
8.5895
13.6422
13.6422
7.8691
7.0222
6.7952
8.4696
9.7796
10.3996
9.7796
4.3165
3.4696
3.2426
3
3
8
8
8
8
8
8
8
8
8
8
8
8
4
5
14
14
16
17
18
18
22
22
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11
9
16
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26
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
450
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07830000000000000000000000000000001830000003060C0000000000000014000001A00000000000F048098023206800004008802A05200000208002020000888010608880C263284311A80302024C01108A80788C8C08FA000000000000000C000040000200001000008000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;2,2,4-trimethyl-3-bicyclo[2.2.1]heptanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl-benzene;2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OBHSPPLZGYJDIK-ITDJAWRYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.297745
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H40O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.6368
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC=CC1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C=C/C1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
35.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.297745
33
2
0
2
1
1
0
0
3
1